La5Pr7(GaRh)8

高熵材料 HEA

MP-ID: mp-3295589 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La5Pr7(GaRh)8

MP-ID

mp-3295589

Elements

Sites

Density

7.8448

g/cm³

Volume

648.13

Å³

Cell a

5.7236

Cell b

8.2038

Cell c

13.8033

α Angle

90.01

β Angle

90.02

γ Angle

89.81

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.83	6.9016	9.1	(0,0,2)
15.48	5.7236	16.7	(1,0,0)
18.88	4.7013	3.3	(1,1,0)
18.93	4.6869	2.6	(1,-1,0)
19.95	4.4507	1.7	(1,1,-1)
19.95	4.4498	1.9	(1,1,1)
20.01	4.4383	1.4	(1,-1,-1)
20.01	4.4377	1.5	(1,-1,1)
21.67	4.1019	10.5	(0,2,0)
22.61	3.9321	3.2	(0,2,-1)
22.62	3.9318	2.8	(0,2,1)
22.88	3.8861	6.8	(1,1,-2)
22.89	3.8848	7.2	(1,1,2)
22.93	3.8777	6.7	(1,-1,-2)
22.94	3.8770	7.1	(1,-1,2)
25.26	3.5263	25.0	(0,2,-2)
25.26	3.5259	25.8	(0,2,2)
25.82	3.4508	3.0	(0,0,4)
26.70	3.3393	4.8	(1,2,0)
26.78	3.3289	5.0	(1,-2,0)
27.11	3.2889	3.1	(1,1,-3)
27.12	3.2877	3.2	(1,1,3)
27.16	3.2837	3.6	(1,-1,-3)
27.16	3.2831	3.9	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.81063

eV/atom

Energy/atom

-23.63861

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6386

eV/atom

Volume/atom

23.15

Å³

c/a Ratio

2.4116

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.286

Element Family

PostTransition-Noble

Solute Fraction

0.714

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3701

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3908

J/mol·K

Ω Parameter

1.0060

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.253%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4923

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9883

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295589

Reference Citation

The crystal structure and related material properties of La5Pr7(GaRh)8 were obtained from the Materials Project database (MP-ID: mp-3295589, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_La5Pr7(GaRh)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72361337
_cell_length_b   8.20374689
_cell_length_c   13.80327940
_cell_angle_alpha   90.00817604
_cell_angle_beta   90.01887802
_cell_angle_gamma   89.81236475
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Pr7(GaRh)8
_chemical_formula_sum   'La5 Pr7 Ga8 Rh8'
_cell_volume   648.13050776
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.84597783  0.89988688  0.40367867  1.0
  La  La1  1  0.15311430  0.40361634  0.40437050  1.0
  La  La2  1  0.15479572  0.09728423  0.59627951  1.0
  La  La3  1  0.15390847  0.10064915  0.90431157  1.0
  La  La4  1  0.84584106  0.89991591  0.09524768  1.0
  Pr  Pr5  1  0.63511649  0.25721707  0.24979935  1.0
  Pr  Pr6  1  0.36547232  0.74081634  0.75068651  1.0
  Pr  Pr7  1  0.36162042  0.75636150  0.24867488  1.0
  Pr  Pr8  1  0.63610636  0.24519575  0.75020198  1.0
  Pr  Pr9  1  0.14891162  0.40014891  0.09862592  1.0
  Pr  Pr10  1  0.85163064  0.59965787  0.90083479  1.0
  Pr  Pr11  1  0.85047886  0.60268221  0.60007051  1.0
  Ga  Ga12  1  0.14239374  0.10775392  0.24976507  1.0
  Ga  Ga13  1  0.85743507  0.89318537  0.75068897  1.0
  Ga  Ga14  1  0.85429539  0.60613795  0.24917534  1.0
  Ga  Ga15  1  0.14047544  0.39319029  0.74919682  1.0
  Ga  Ga16  1  0.62740544  0.25206975  0.00025507  1.0
  Ga  Ga17  1  0.37255078  0.74712512  0.99924545  1.0
  Ga  Ga18  1  0.37515598  0.74934477  0.50112204  1.0
  Ga  Ga19  1  0.62869370  0.25137361  0.50048870  1.0
  Rh  Rh20  1  0.35928877  0.02885748  0.08916511  1.0
  Rh  Rh21  1  0.64032861  0.97046657  0.91077369  1.0
  Rh  Rh22  1  0.64202260  0.97108011  0.58970844  1.0
  Rh  Rh23  1  0.63862783  0.52889316  0.40955633  1.0
  Rh  Rh24  1  0.36106820  0.02941927  0.41021863  1.0
  Rh  Rh25  1  0.35825550  0.46921017  0.58927301  1.0
  Rh  Rh26  1  0.36056768  0.46886619  0.90856461  1.0
  Rh  Rh27  1  0.63845919  0.52959110  0.09001984  1.0

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